K2La(AsO3)5

Alexandria ALEX

Alex-ID: agm020249869 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

K2La(AsO3)5

Alex-ID

agm020249869

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

778.14

Å³

Cell a

7.6233

Cell b

7.6233

Cell c

14.1413

α angle

89.77

β angle

90.23

γ angle

71.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2La(AsO3)5

4.00 · 8.7%

2.00 · 4.3%

10.00 · 21.7%

30.00 · 65.2%

Energy & Stability

Energy above hull

0.0204

eV/atom

Formation energy

-2.0508

eV/atom

Corrected total energy

-303.8432

Raw total energy

-282.7745

Electronic Structure

Indirect band gap

2.9743

Direct band gap

2.9783

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D15_2_spg9

Decomposition

KLa(AsO3)4 K7As11O31 LaAsO4

Computed at

2025-02-06 01:21:38

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020249869).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020249869
data_agm020249869
_cell_length_a     7.62335
_cell_length_b     7.62335
_cell_length_c     14.14127
_cell_angle_alpha  89.76785
_cell_angle_beta   90.23215
_cell_angle_gamma  71.23823
_cell_volume       778.13835
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.20313 0.55898 0.95036 1.00000
  K2 K 0.67873 0.69903 0.74786 1.00000
  K3 K 0.44102 0.79687 0.45036 1.00000
  K4 K 0.30097 0.32127 0.24786 1.00000
  La1 La 0.09935 0.09259 0.74795 1.00000
  La2 La 0.90741 0.90065 0.24795 1.00000
  As1 As 0.98253 0.61910 0.49415 1.00000
  As2 As 0.75017 0.39200 0.93485 1.00000
  As3 As 0.23540 0.56427 0.67635 1.00000
  As4 As 0.04343 0.17963 0.47205 1.00000
  As5 As 0.60800 0.24983 0.43485 1.00000
  As6 As 0.56428 0.17883 0.65578 1.00000
  As7 As 0.82117 0.43572 0.15578 1.00000
  As8 As 0.82037 0.95657 0.97205 1.00000
  As9 As 0.43573 0.76460 0.17635 1.00000
  As10 As 0.38090 0.01747 0.99415 1.00000
  O1 O 0.87805 0.21200 0.18513 1.00000
  O2 O 0.10226 0.06847 0.36942 1.00000
  O3 O 0.93153 0.89774 0.86942 1.00000
  O4 O 0.47656 0.42854 0.66363 1.00000
  O5 O 0.34566 0.82763 0.05976 1.00000
  O6 O 0.71098 0.19828 0.99010 1.00000
  O7 O 0.79181 0.66061 0.55870 1.00000
  O8 O 0.33939 0.20819 0.05870 1.00000
  O9 O 0.78800 0.12195 0.68513 1.00000
  O10 O 0.25255 0.75361 0.23841 1.00000
  O11 O 0.91652 0.34146 0.85235 1.00000
  O12 O 0.93137 0.56046 0.21404 1.00000
  O13 O 0.57146 0.52344 0.16363 1.00000
  O14 O 0.97287 0.74283 0.39540 1.00000
  O15 O 0.46256 0.45366 0.40214 1.00000
  O16 O 0.52878 0.14122 0.53268 1.00000
  O17 O 0.54634 0.53744 0.90214 1.00000
  O18 O 0.11101 0.43247 0.71331 1.00000
  O19 O 0.43954 0.06863 0.71404 1.00000
  O20 O 0.92886 0.85934 0.07179 1.00000
  O21 O 0.61413 0.89648 0.95838 1.00000
  O22 O 0.17237 0.65434 0.55976 1.00000
  O23 O 0.25717 0.02713 0.89540 1.00000
  O24 O 0.80172 0.28902 0.49010 1.00000
  O25 O 0.85878 0.47122 0.03268 1.00000
  O26 O 0.10352 0.38587 0.45838 1.00000
  O27 O 0.14066 0.07114 0.57179 1.00000
  O28 O 0.65854 0.08348 0.35235 1.00000
  O29 O 0.56753 0.88899 0.21331 1.00000
  O30 O 0.24639 0.74745 0.73841 1.00000

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